2-chloro-6-(hydroxymethyl)-4-[2-(trimethylsilyl)ethynyl]pyridin-3-ol

• ChemBase ID: 112969
• Molecular Formular: C11H14ClNO2Si
• Molecular Mass: 255.77286
• Monoisotopic Mass: 255.04823291
• SMILES: C(#C[Si](C)(C)C)c1c(c(nc(c1)CO)Cl)O
• Canonical SMILES: OCc1nc(Cl)c(c(c1)C#C[Si](C)(C)C)O
• InChI: InChI=1S/C11H14ClNO2Si/c1-16(2,3)5-4-8-6-9(7-14)13-11(12)10(8)15/h6,14-15H,7H2,1-3H3
• InChIKey: UPUKXPTXCGNQJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(hydroxymethyl)-4-[2-(trimethylsilyl)ethynyl]pyridin-3-ol
• IUPAC Traditional name: 2-chloro-6-(hydroxymethyl)-4-[2-(trimethylsilyl)ethynyl]pyridin-3-ol
• Synonyms: 2-chloro-6-methoxy-4-[2-(trimethylsilyl)ethynyl]-3-pyridinol

Database IDs

• CAS Number: 208519-38-4
• MDL Number: MFCD12827784
• PubChem SID: 162098360
• PubChem CID: 10515206

CALCULATED PROPERTIES

• Acid pKa: 6.9061265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.63725
• LogD (pH = 7.4): 2.0972502
• Log P: 2.6532
• Molar Refractivity: 58.2784 cm^3
• Polarizability: 25.51685 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C

Product Information

• Purity: >95%